1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 844622
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(nn(c2c1cc(cc2)C)C)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: Cn1nc(c2c1ccc(c2)C)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-9-3-4-13-11(5-9)12(16-17(13)2)8-18-7-10(15(20)21)6-14(18)19/h3-5,10H,6-8H2,1-2H3,(H,20,21)
• InChIKey: SIEDIGJSNXMPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(1,5-dimethylindazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0434885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.679222
• LogD (pH = 7.4): -2.344936
• Log P: 0.78882307
• 摩尔折射率: 87.6032 cm^3
• 极化性: 30.208923 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.48
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3